2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol

C13H18F2N2O — CID 171281738

IUPAC2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
SMILESCc1ccc([C@H](C(F)F)N2CCNCC2)c(O)c1
InChIInChI=1S/C13H18F2N2O/c1-9-2-3-10(11(18)8-9)12(13(14)15)17-6-4-16-5-7-17/h2-3,8,12-13,16,18H,4-7H2,1H3/t12-/m1/s1
InChIKeyQNAXWBLTOIYFSN-GFCCVEGCSA-N
MW256.30 g/mol
LogP1.91
Rot. Bonds3

About 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol (PubChem CID 171281738) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
PubChem CID171281738
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
SMILESCc1ccc([C@H](C(F)F)N2CCNCC2)c(O)c1
InChIInChI=1S/C13H18F2N2O/c1-9-2-3-10(11(18)8-9)12(13(14)15)17-6-4-16-5-7-17/h2-3,8,12-13,16,18H,4-7H2,1H3/t12-/m1/s1
InChIKeyQNAXWBLTOIYFSN-GFCCVEGCSA-N
XLogP1.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(2,4-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 171282246
1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171289543
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol
CID 171281745
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
5-methyl-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171294370
1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 171288145
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171301523

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol?
The IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol (CID 171281738) is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol.
What is the SMILES notation for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol?
The canonical SMILES for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol is Cc1ccc([C@H](C(F)F)N2CCNCC2)c(O)c1.
What is the InChIKey of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol?
The InChIKey is QNAXWBLTOIYFSN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-9-2-3-10(11(18)8-9)12(13(14)15)17-6-4-16-5-7-17/h2-3,8,12-13,16,18H,4-7H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol?
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol has a molecular weight of 256.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol is sourced from PubChem (CID 171281738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).